[gmx-users] 答复: ligand_protein binding free energy caculation using gromacs

[#ZHANG HAIPING#]

Thanks a lot.

Best regards,
Haiping Zhang
________________________________________
发件人: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> 代表 Justin Lemkul <jalemkul at vt.edu>
发送时间: 2014年6月8日 3:51
收件人: gmx-users at gromacs.org
主题: Re: [gmx-users] ligand_protein binding free energy caculation using gromacs

On 6/7/14, 6:25 AM, #ZHANG HAIPING# wrote:
> Dear gromacs user:
>
> Can I used gromacs to calculate the binding free energy of ligand_protein complexes?  Is there any relevant tutorial or paper? Thanks a lot.
>

http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html

http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/index.html

Plenty of papers discuss more complex methods.

-Justin

--
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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